N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

C30H19F6N3O5S2 — CID 19254644

IUPACN-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H19F6N3O5S2/c31-29(32,33)14-6-5-7-15(12-14)39-26(41)22-21(23-25(38-28(43)46-23)45-24(22)27(39)42)16-8-1-4-11-19(16)44-13-20(40)37-18-10-3-2-9-17(18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1
InChIKeyNSOSWMYIVVRXNI-WPFOTENUSA-N
MW679.62 g/mol
LogP6.29
Rot. Bonds6

About N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 19254644) has the molecular formula C30H19F6N3O5S2 and a molecular weight of 679.62 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
PubChem CID19254644
Molecular FormulaC30H19F6N3O5S2
Molecular Weight679.62 g/mol
Exact Mass679.07
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H19F6N3O5S2/c31-29(32,33)14-6-5-7-15(12-14)39-26(41)22-21(23-25(38-28(43)46-23)45-24(22)27(39)42)16-8-1-4-11-19(16)44-13-20(40)37-18-10-3-2-9-17(18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1
InChIKeyNSOSWMYIVVRXNI-WPFOTENUSA-N
XLogP6.29
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide with MolForge

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Related Compounds

N-(2-methylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78579540
N-(2-methylphenyl)-2-[2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852483
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579849
2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19254608
N-[2-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254590
2-[2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43851850
N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254646
2-[2-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43852606
2-[4-chloro-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579970
2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78580045
N-(2-methylphenyl)-2-[2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852861
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78579850

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 19254644) is N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The InChIKey is NSOSWMYIVVRXNI-WPFOTENUSA-N. The full InChI is InChI=1S/C30H19F6N3O5S2/c31-29(32,33)14-6-5-7-15(12-14)39-26(41)22-21(23-25(38-28(43)46-23)45-24(22)27(39)42)16-8-1-4-11-19(16)44-13-20(40)37-18-10-3-2-9-17(18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1.
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 679.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 19254644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).